GENERAL INFO

Title: 000086240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1189.03269812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6796 1.9448 -1.6401 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9296 -85.6754 -84.4141 -0.1399 -0.4210 0.4052

JOB |

Energies

Energy Value Units
SCF Done: -1189.03269886 Eh
Zero-point correction 0.076533 Eh
Thermal correction to Energy 0.091286 Eh
Thermal correction to Enthalpy 0.092230 Eh
Thermal correction to Gibbs Free Energy 0.032898 Eh
Sum of electronic and zero-point Energies -1188.956166 Eh
Sum of electronic and thermal Energies -1188.941413 Eh
Sum of electronic and thermal Enthalpies -1188.940469 Eh
Sum of electronic and thermal Free Energies -1188.999801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6545 -1.8958 -1.7063 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9068 -85.6821 -84.4551 -0.1703 0.4991 -0.4521

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